3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propan-1-amine

• ChemBase编号: 122146
• 分子式: C8H12F3N3
• 平均质量: 207.1961896
• 单一同位素质量: 207.09833206
• SMILES: c1(nn(c(c1)C)CCCN)C(F)(F)F
• Canonical SMILES: NCCCn1nc(cc1C)C(F)(F)F
• InChI: InChI=1S/C8H12F3N3/c1-6-5-7(8(9,10)11)13-14(6)4-2-3-12/h5H,2-4,12H2,1H3
• InChIKey: AKQDGIVPYKSDKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propan-1-amine
• IUPAC传统名: 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-amine
• 别名: 3-(5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)propan-1-amine

登记号

• PubChem SID: 162216499
• PubChem CID: 7018524

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.8985335
• LogD (pH = 7.4): -1.5375491
• Log P: 1.127342
• 摩尔折射率: 58.528 cm^3
• 极化性: 17.101477 Å^3
• 极化表面积: 43.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true